methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol

C18H21NO4S — CID 20500931

IUPACmethanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol
SMILESCS(=O)(=O)O.OCCC1Cc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C17H17NO.CH4O3S/c19-11-10-15-12-14-8-4-5-9-16(14)17(18-15)13-6-2-1-3-7-13;1-5(2,3)4/h1-9,15,19H,10-12H2;1H3,(H,2,3,4)
InChIKeyNGMMVGQNNDIZHF-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.34
Rot. Bonds3

About methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol

methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol (PubChem CID 20500931) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol.

Molecular Properties

Compound Namemethanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol
PubChem CID20500931
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol
SMILESCS(=O)(=O)O.OCCC1Cc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C17H17NO.CH4O3S/c19-11-10-15-12-14-8-4-5-9-16(14)17(18-15)13-6-2-1-3-7-13;1-5(2,3)4/h1-9,15,19H,10-12H2;1H3,(H,2,3,4)
InChIKeyNGMMVGQNNDIZHF-UHFFFAOYSA-N
XLogP2.34
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol?
The IUPAC name of methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol (CID 20500931) is methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol.
What is the SMILES notation for methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol?
The canonical SMILES for methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol is CS(=O)(=O)O.OCCC1Cc2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol?
The InChIKey is NGMMVGQNNDIZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO.CH4O3S/c19-11-10-15-12-14-8-4-5-9-16(14)17(18-15)13-6-2-1-3-7-13;1-5(2,3)4/h1-9,15,19H,10-12H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol?
methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol has a molecular weight of 347.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanol is sourced from PubChem (CID 20500931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).